4-(3-acetylsulfanylpropanoylamino)butanoic acid

C9H15NO4S — CID 90025910

IUPAC4-(3-acetylsulfanylpropanoylamino)butanoic acid
SMILESCC(=O)SCCC(=O)NCCCC(=O)O
InChIInChI=1S/C9H15NO4S/c1-7(11)15-6-4-8(12)10-5-2-3-9(13)14/h2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyINYWWSLYINWJOL-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.64
Rot. Bonds7

About 4-(3-acetylsulfanylpropanoylamino)butanoic acid

4-(3-acetylsulfanylpropanoylamino)butanoic acid (PubChem CID 90025910) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(3-acetylsulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-acetylsulfanylpropanoylamino)butanoic acid
PubChem CID90025910
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name4-(3-acetylsulfanylpropanoylamino)butanoic acid
SMILESCC(=O)SCCC(=O)NCCCC(=O)O
InChIInChI=1S/C9H15NO4S/c1-7(11)15-6-4-8(12)10-5-2-3-9(13)14/h2-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyINYWWSLYINWJOL-UHFFFAOYSA-N
XLogP0.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylsulfanylpropanoylamino)butanoic acid?
The IUPAC name of 4-(3-acetylsulfanylpropanoylamino)butanoic acid (CID 90025910) is 4-(3-acetylsulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for 4-(3-acetylsulfanylpropanoylamino)butanoic acid?
The canonical SMILES for 4-(3-acetylsulfanylpropanoylamino)butanoic acid is CC(=O)SCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(3-acetylsulfanylpropanoylamino)butanoic acid?
The InChIKey is INYWWSLYINWJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-7(11)15-6-4-8(12)10-5-2-3-9(13)14/h2-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 4-(3-acetylsulfanylpropanoylamino)butanoic acid?
4-(3-acetylsulfanylpropanoylamino)butanoic acid has a molecular weight of 233.29 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylsulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 90025910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).